DeepGraphLearning/DiffPack
Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing
This tool helps computational biologists and drug designers predict the precise 3D structure of protein side-chains, which are crucial for protein function. You provide protein backbone structures (PDB files), and it outputs the predicted side-chain conformations. This helps researchers understand how proteins interact and design new molecules.
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Use this if you need to accurately model the atomic-level arrangement of protein side-chains based on known backbone structures for research or drug discovery.
Not ideal if you need to predict the entire protein's 3D structure from scratch or are working with non-protein molecules.
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89
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Language
Python
License
MIT
Category
Last pushed
Dec 04, 2023
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